#------------------------------------------------------------------------------
#$Date: 2019-10-28 11:10:42 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/48/4514826.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4514826
loop_
_publ_author_name
'Shon, Jong-Hwa'
'Sittel, Steven'
'Teets, Thomas S.'
_publ_section_title
;
 Synthesis and Characterization of Strong Cyclometalated Iridium
 Photoreductants for Application in Photocatalytic Aryl Bromide
 Hydrodebromination
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
_journal_page_first              8646
_journal_paper_doi               10.1021/acscatal.9b02759
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C50 H52 Ir N4'
_chemical_formula_weight         901.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.5515(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5401(17)
_cell_length_b                   12.5368(10)
_cell_length_c                   16.2915(13)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.54
_cell_volume                     4124.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         1.912
_exptl_absorpt_coefficient_mu    3.277
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0217P)²+0.7381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8336
_reflns_number_total             9504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b02759_si_004.cif
_cod_data_source_block           js10
_cod_database_code               4514826
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.71598(2) 1.93245(2) 0.81645(2) 0.01099(3) Uani 1 1 d . .
N1 N 0.65796(8) 2.00014(15) 0.89235(10) 0.0133(4) Uani 1 1 d . .
N2 N 0.77842(9) 1.85824(14) 0.75041(10) 0.0131(4) Uani 1 1 d . .
N3 N 0.62695(9) 1.91449(15) 0.72327(11) 0.0165(4) Uani 1 1 d . .
N4 N 0.73631(9) 2.07826(14) 0.75523(11) 0.0151(4) Uani 1 1 d . .
C1 C 0.53927(12) 1.9656(2) 0.60424(15) 0.0238(5) Uani 1 1 d . .
H1A H 0.5396 1.8930 0.5820 0.036 Uiso 1 1 calc R U
H1B H 0.5345 2.0169 0.5582 0.036 Uiso 1 1 calc R U
H1C H 0.5021 1.9734 0.6339 0.036 Uiso 1 1 calc R U
C1S C 0.9738(2) 0.5475(3) 0.9259(2) 0.0616(11) Uani 1 1 d . .
H1S H 0.9554 0.5802 0.8743 0.074 Uiso 1 1 calc R U
C2 C 0.60432(11) 1.98652(19) 0.66455(13) 0.0161(5) Uani 1 1 d . .
C2S C 0.95153(18) 0.5771(3) 0.9975(2) 0.0511(9) Uani 1 1 d . .
H2S H 0.9184 0.6303 0.9955 0.061 Uiso 1 1 calc R U
C3 C 0.63609(11) 2.08172(18) 0.65093(14) 0.0181(5) Uani 1 1 d . .
H3 H 0.6125 2.1253 0.6078 0.022 Uiso 1 1 calc R U
C3S C 0.97795(19) 0.5285(3) 1.0717(2) 0.0539(9) Uani 1 1 d . .
H3S H 0.9628 0.5476 1.1214 0.065 Uiso 1 1 calc R U
C4 C 0.69718(11) 2.12336(18) 0.69065(13) 0.0158(5) Uani 1 1 d . .
C5 C 0.71758(12) 2.22805(19) 0.65648(15) 0.0230(5) Uani 1 1 d . .
H5A H 0.7281 2.2799 0.7020 0.034 Uiso 1 1 calc R U
H5B H 0.6812 2.2553 0.6143 0.034 Uiso 1 1 calc R U
H5C H 0.7567 2.2167 0.6310 0.034 Uiso 1 1 calc R U
C12 C 0.64173(11) 2.10426(19) 0.89230(14) 0.0182(5) Uani 1 1 d . .
H12 H 0.6570 2.1504 0.8536 0.022 Uiso 1 1 calc R U
C13 C 0.60403(11) 2.1465(2) 0.94577(15) 0.0227(5) Uani 1 1 d . .
H13 H 0.5937 2.2204 0.9442 0.027 Uiso 1 1 calc R U
C14 C 0.58139(13) 2.0795(2) 1.00202(16) 0.0262(6) Uani 1 1 d . .
H14 H 0.5556 2.1070 1.0400 0.031 Uiso 1 1 calc R U
C15 C 0.59682(12) 1.9724(2) 1.00210(15) 0.0221(5) Uani 1 1 d . .
H15 H 0.5811 1.9255 1.0400 0.027 Uiso 1 1 calc R U
C16 C 0.63546(11) 1.93239(18) 0.94665(14) 0.0158(5) Uani 1 1 d . .
C21 C 0.69578(10) 1.80236(18) 0.88004(12) 0.0133(4) Uani 1 1 d . .
C22 C 0.71707(10) 1.69750(18) 0.87254(13) 0.0154(4) Uani 1 1 d . .
H22 H 0.7459 1.6833 0.8345 0.018 Uiso 1 1 calc R U
C23 C 0.69802(11) 1.61262(18) 0.91824(13) 0.0165(5) Uani 1 1 d . .
C24 C 0.65589(11) 1.63545(19) 0.97545(13) 0.0185(5) Uani 1 1 d . .
H24 H 0.6417 1.5791 1.0069 0.022 Uiso 1 1 calc R U
C25 C 0.63515(11) 1.73772(19) 0.98634(14) 0.0198(5) Uani 1 1 d . .
H25 H 0.6073 1.7516 1.0257 0.024 Uiso 1 1 calc R U
C26 C 0.65488(10) 1.82166(18) 0.93973(13) 0.0152(4) Uani 1 1 d . .
C32 C 0.76178(11) 1.83126(19) 0.66911(13) 0.0171(5) Uani 1 1 d . .
H32 H 0.7180 1.8455 0.6406 0.021 Uiso 1 1 calc R U
C33 C 0.80576(12) 1.7838(2) 0.62572(14) 0.0214(5) Uani 1 1 d . .
H33 H 0.7925 1.7656 0.5685 0.026 Uiso 1 1 calc R U
C34 C 0.86961(12) 1.7633(2) 0.66728(15) 0.0238(5) Uani 1 1 d . .
H34 H 0.9008 1.7301 0.6391 0.029 Uiso 1 1 calc R U
C35 C 0.88740(11) 1.79201(19) 0.75072(14) 0.0196(5) Uani 1 1 d . .
H35 H 0.9312 1.7789 0.7797 0.023 Uiso 1 1 calc R U
C36 C 0.84139(10) 1.83989(18) 0.79214(13) 0.0147(4) Uani 1 1 d . .
C41 C 0.80082(11) 1.93719(18) 0.90050(13) 0.0152(4) Uani 1 1 d . .
C42 C 0.81216(10) 1.98582(18) 0.97949(13) 0.0148(4) Uani 1 1 d . .
H42 H 0.7767 2.0231 0.9968 0.018 Uiso 1 1 calc R U
C43 C 0.87337(11) 1.98177(18) 1.03395(13) 0.0158(4) Uani 1 1 d . .
C44 C 0.92396(11) 1.92137(18) 1.01001(14) 0.0175(5) Uani 1 1 d . .
H44 H 0.9653 1.9149 1.0469 0.021 Uiso 1 1 calc R U
C45 C 0.91458(11) 1.87079(18) 0.93314(13) 0.0167(5) Uani 1 1 d . .
H45 H 0.9493 1.8295 0.9179 0.020 Uiso 1 1 calc R U
C46 C 0.85423(10) 1.88038(17) 0.87788(13) 0.0134(4) Uani 1 1 d . .
C51 C 0.58498(11) 1.82607(19) 0.73198(13) 0.0177(5) Uani 1 1 d . .
C52 C 0.52906(12) 1.8404(2) 0.76800(15) 0.0246(5) Uani 1 1 d . .
H52 H 0.5191 1.9089 0.7873 0.029 Uiso 1 1 calc R U
C53 C 0.48784(13) 1.7546(2) 0.77572(16) 0.0314(6) Uani 1 1 d . .
H53 H 0.4495 1.7647 0.7998 0.038 Uiso 1 1 calc R U
C54 C 0.50235(13) 1.6551(2) 0.74864(15) 0.0314(6) Uani 1 1 d . .
H54 H 0.4736 1.5968 0.7531 0.038 Uiso 1 1 calc R U
C55 C 0.55878(13) 1.6396(2) 0.71491(15) 0.0282(6) Uani 1 1 d . .
H55 H 0.5692 1.5705 0.6972 0.034 Uiso 1 1 calc R U
C56 C 0.60007(12) 1.72514(19) 0.70695(14) 0.0222(5) Uani 1 1 d . .
H56 H 0.6389 1.7143 0.6842 0.027 Uiso 1 1 calc R U
C61 C 0.80140(11) 2.12290(18) 0.78015(14) 0.0163(5) Uani 1 1 d . .
C62 C 0.81597(12) 2.19135(19) 0.84753(14) 0.0225(5) Uani 1 1 d . .
H62 H 0.7827 2.2088 0.8789 0.027 Uiso 1 1 calc R U
C63 C 0.87907(13) 2.2349(2) 0.86966(16) 0.0287(6) Uani 1 1 d . .
H63 H 0.8884 2.2831 0.9153 0.034 Uiso 1 1 calc R U
C64 C 0.92815(12) 2.2086(2) 0.82584(16) 0.0307(6) Uani 1 1 d . .
H64 H 0.9712 2.2384 0.8410 0.037 Uiso 1 1 calc R U
C65 C 0.91401(12) 2.1381(2) 0.75927(16) 0.0266(6) Uani 1 1 d . .
H65 H 0.9478 2.1188 0.7293 0.032 Uiso 1 1 calc R U
C66 C 0.85106(12) 2.09543(19) 0.73605(15) 0.0210(5) Uani 1 1 d . .
H66 H 0.8418 2.0476 0.6902 0.025 Uiso 1 1 calc R U
C101 C 0.72021(12) 1.49794(19) 0.90826(15) 0.0223(5) Uani 1 1 d . .
C102 C 0.76097(15) 1.4871(2) 0.83932(18) 0.0365(7) Uani 1 1 d . .
H10A H 0.7352 1.5134 0.7866 0.055 Uiso 1 1 calc R U
H10B H 0.7722 1.4119 0.8331 0.055 Uiso 1 1 calc R U
H10C H 0.8017 1.5289 0.8539 0.055 Uiso 1 1 calc R U
C103 C 0.76259(15) 1.4595(2) 0.99083(17) 0.0369(7) Uani 1 1 d . .
H10D H 0.8022 1.5042 1.0045 0.055 Uiso 1 1 calc R U
H10E H 0.7758 1.3852 0.9849 0.055 Uiso 1 1 calc R U
H10F H 0.7367 1.4647 1.0356 0.055 Uiso 1 1 calc R U
C104 C 0.65901(16) 1.4258(2) 0.8868(2) 0.0414(8) Uani 1 1 d . .
H10G H 0.6335 1.4288 0.9321 0.062 Uiso 1 1 calc R U
H10H H 0.6731 1.3522 0.8798 0.062 Uiso 1 1 calc R U
H10I H 0.6313 1.4504 0.8348 0.062 Uiso 1 1 calc R U
C201 C 0.88350(12) 2.04895(19) 1.11395(14) 0.0202(5) Uani 1 1 d . .
C202 C 0.82602(12) 2.0344(2) 1.16138(15) 0.0262(6) Uani 1 1 d . .
H20A H 0.8235 1.9595 1.1776 0.039 Uiso 1 1 calc R U
H20B H 0.7844 2.0553 1.1253 0.039 Uiso 1 1 calc R U
H20C H 0.8335 2.0793 1.2115 0.039 Uiso 1 1 calc R U
C203 C 0.88714(13) 2.1662(2) 1.08803(15) 0.0275(6) Uani 1 1 d . .
H20D H 0.8940 2.2114 1.1379 0.041 Uiso 1 1 calc R U
H20E H 0.8456 2.1863 1.0514 0.041 Uiso 1 1 calc R U
H20F H 0.9241 2.1756 1.0582 0.041 Uiso 1 1 calc R U
C204 C 0.94745(12) 2.0206(2) 1.17439(14) 0.0256(5) Uani 1 1 d . .
H20G H 0.9461 1.9455 1.1907 0.038 Uiso 1 1 calc R U
H20H H 0.9517 2.0658 1.2242 0.038 Uiso 1 1 calc R U
H20I H 0.9855 2.0323 1.1469 0.038 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C41 Ir1 C21 84.73(8) .
C41 Ir1 N2 79.79(8) .
C21 Ir1 N2 96.34(8) .
C41 Ir1 N1 95.97(8) .
C21 Ir1 N1 80.09(8) .
N2 Ir1 N1 174.73(7) .
C41 Ir1 N4 94.17(8) .
C21 Ir1 N4 176.15(7) .
N2 Ir1 N4 87.08(7) .
N1 Ir1 N4 96.38(7) .
C41 Ir1 N3 175.34(8) .
C21 Ir1 N3 92.83(8) .
N2 Ir1 N3 96.58(7) .
N1 Ir1 N3 87.50(7) .
N4 Ir1 N3 88.52(7) .
C12 N1 C16 119.32(18) .
C12 N1 Ir1 124.84(15) .
C16 N1 Ir1 115.83(14) .
C32 N2 C36 119.54(18) .
C32 N2 Ir1 124.10(15) .
C36 N2 Ir1 116.30(13) .
C2 N3 C51 117.32(19) .
C2 N3 Ir1 124.80(15) .
C51 N3 Ir1 117.34(14) .
C4 N4 C61 117.04(18) .
C4 N4 Ir1 125.89(15) .
C61 N4 Ir1 116.59(13) .
C3S C1S C2S 120.9(3) 3_767
N3 C2 C3 125.4(2) .
N3 C2 C1 119.5(2) .
C3 C2 C1 115.0(2) .
C3S C2S C1S 119.1(3) .
C2 C3 C4 130.4(2) .
C1S C3S C2S 120.0(3) 3_767
N4 C4 C3 124.6(2) .
N4 C4 C5 119.5(2) .
C3 C4 C5 115.93(19) .
N1 C12 C13 122.8(2) .
C12 C13 C14 118.9(2) .
C15 C14 C13 119.1(2) .
C14 C15 C16 120.4(2) .
N1 C16 C15 119.6(2) .
N1 C16 C26 114.39(19) .
C15 C16 C26 126.0(2) .
C22 C21 C26 117.0(2) .
C22 C21 Ir1 128.23(15) .
C26 C21 Ir1 114.72(16) .
C23 C22 C21 123.2(2) .
C22 C23 C24 117.6(2) .
C22 C23 C101 122.9(2) .
C24 C23 C101 119.5(2) .
C25 C24 C23 121.1(2) .
C24 C25 C26 120.3(2) .
C25 C26 C21 120.7(2) .
C25 C26 C16 124.4(2) .
C21 C26 C16 114.93(19) .
N2 C32 C33 122.6(2) .
C32 C33 C34 118.7(2) .
C33 C34 C35 119.1(2) .
C34 C35 C36 120.3(2) .
N2 C36 C35 119.72(19) .
N2 C36 C46 113.90(18) .
C35 C36 C46 126.3(2) .
C42 C41 C46 116.85(19) .
C42 C41 Ir1 127.92(16) .
C46 C41 Ir1 115.17(16) .
C43 C42 C41 122.9(2) .
C44 C43 C42 118.0(2) .
C44 C43 C201 122.9(2) .
C42 C43 C201 119.0(2) .
C45 C44 C43 120.8(2) .
C44 C45 C46 120.2(2) .
C45 C46 C41 121.01(19) .
C45 C46 C36 124.63(19) .
C41 C46 C36 114.26(19) .
C56 C51 C52 119.2(2) .
C56 C51 N3 120.6(2) .
C52 C51 N3 120.1(2) .
C53 C52 C51 120.1(2) .
C54 C53 C52 120.2(2) .
C53 C54 C55 120.1(2) .
C54 C55 C56 119.9(3) .
C51 C56 C55 120.4(2) .
C62 C61 C66 119.4(2) .
C62 C61 N4 121.4(2) .
C66 C61 N4 119.3(2) .
C61 C62 C63 120.3(2) .
C64 C63 C62 120.5(2) .
C63 C64 C65 119.3(2) .
C66 C65 C64 120.7(2) .
C65 C66 C61 119.9(2) .
C102 C101 C23 112.2(2) .
C102 C101 C104 108.5(2) .
C23 C101 C104 109.3(2) .
C102 C101 C103 108.5(2) .
C23 C101 C103 109.5(2) .
C104 C101 C103 108.8(2) .
C204 C201 C43 112.67(19) .
C204 C201 C203 108.6(2) .
C43 C201 C203 107.33(18) .
C204 C201 C202 107.27(19) .
C43 C201 C202 111.4(2) .
C203 C201 C202 109.4(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C41 2.010(2) .
Ir1 C21 2.016(2) .
Ir1 N2 2.0429(17) .
Ir1 N1 2.0516(17) .
Ir1 N4 2.1594(18) .
Ir1 N3 2.1638(18) .
N1 C12 1.347(3) .
N1 C16 1.367(3) .
N2 C32 1.349(3) .
N2 C36 1.366(3) .
N3 C2 1.336(3) .
N3 C51 1.427(3) .
N4 C4 1.328(3) .
N4 C61 1.438(3) .
C1 C2 1.529(3) .
C1S C3S 1.371(5) 3_767
C1S C2S 1.378(5) .
C2 C3 1.397(3) .
C2S C3S 1.374(5) .
C3 C4 1.403(3) .
C3S C1S 1.371(5) 3_767
C4 C5 1.514(3) .
C12 C13 1.373(3) .
C13 C14 1.385(3) .
C14 C15 1.380(3) .
C15 C16 1.400(3) .
C16 C26 1.455(3) .
C21 C22 1.398(3) .
C21 C26 1.417(3) .
C22 C23 1.395(3) .
C23 C24 1.412(3) .
C23 C101 1.526(3) .
C24 C25 1.373(3) .
C25 C26 1.400(3) .
C32 C33 1.380(3) .
C33 C34 1.385(3) .
C34 C35 1.389(3) .
C35 C36 1.394(3) .
C36 C46 1.464(3) .
C41 C42 1.404(3) .
C41 C46 1.412(3) .
C42 C43 1.401(3) .
C43 C44 1.398(3) .
C43 C201 1.534(3) .
C44 C45 1.385(3) .
C45 C46 1.398(3) .
C51 C56 1.382(3) .
C51 C52 1.394(3) .
C52 C53 1.388(4) .
C53 C54 1.374(4) .
C54 C55 1.384(4) .
C55 C56 1.388(3) .
C61 C62 1.382(3) .
C61 C66 1.394(3) .
C62 C63 1.392(3) .
C63 C64 1.378(4) .
C64 C65 1.388(4) .
C65 C66 1.386(3) .
C101 C102 1.525(3) .
C101 C104 1.536(4) .
C101 C103 1.540(4) .
C201 C204 1.532(3) .
C201 C203 1.534(3) .
C201 C202 1.536(3) .
